2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C32H29N3O4S — CID 5217924

IUPAC2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(OCc4ccccc4)cc3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C32H29N3O4S/c1-38-24-16-12-23(13-17-24)34-29(37)20-40-32-26(18-33)30(31-27(35-32)8-5-9-28(31)36)22-10-14-25(15-11-22)39-19-21-6-3-2-4-7-21/h2-4,6-7,10-17,30,35H,5,8-9,19-20H2,1H3,(H,34,37)
InChIKeyPVGVSVMLHCHFBF-UHFFFAOYSA-N
MW551.67 g/mol
LogP6.08
Rot. Bonds9

About 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 5217924) has the molecular formula C32H29N3O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID5217924
Molecular FormulaC32H29N3O4S
Molecular Weight551.67 g/mol
Exact Mass551.19
IUPAC Name2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(OCc4ccccc4)cc3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C32H29N3O4S/c1-38-24-16-12-23(13-17-24)34-29(37)20-40-32-26(18-33)30(31-27(35-32)8-5-9-28(31)36)22-10-14-25(15-11-22)39-19-21-6-3-2-4-7-21/h2-4,6-7,10-17,30,35H,5,8-9,19-20H2,1H3,(H,34,37)
InChIKeyPVGVSVMLHCHFBF-UHFFFAOYSA-N
XLogP6.08
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
CID 2908526
2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3732750
2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3446929
2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3788688
2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1391203
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3540238
2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1385067
2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 3840476
2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 28868856
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 3658391
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 98221080
N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 1389096

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 5217924) is 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(OCc4ccccc4)cc3)C3=C(CCCC3=O)N2)cc1.
What is the InChIKey of 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is PVGVSVMLHCHFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4S/c1-38-24-16-12-23(13-17-24)34-29(37)20-40-32-26(18-33)30(31-27(35-32)8-5-9-28(31)36)22-10-14-25(15-11-22)39-19-21-6-3-2-4-7-21/h2-4,6-7,10-17,30,35H,5,8-9,19-20H2,1H3,(H,34,37).
What are the key properties of 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 551.67 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 5217924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).